[DFTB-Plus-User] Failure in diagonalisation

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed May 26 11:16:19 CEST 2010


Dear Zack,

  could you eventually send me the geometry (and the input files), where
the diagonalisation fails? I could try to have a look on that. But for
correctness let's note here, that the trans3d set (as documented) was
never ment for making periodic systems. (Although, in some cases, I have
to admit, it performs much better than expected.)

  Best regards

    Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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